| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC1=C[C@H]2C[C@H]3CO[P@@](=O)(N[NH+]3C[C@@H]2C=C1c4ccccc4O)Cc5ccccc5 |
| Molar mass | 453.19432 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02324 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.559972 |
| InChI | InChI=1/C25H30N2O4P/c1-2-30-25-14-19-12-21-16-31-32(29,17-18-8-4-3-5-9-18)26-27(21)15-20(19)13-23(25)22-10-6-7-11-24(22)28/h3-11,13-14,19-21,27-28H,2,12,15-17H2,1H3,(H,26,29)/t19-,20+,21+,32-/m1/s1/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1712.478834 |
| Input SMILES | CCOC1=C[C@H]2C[C@H]3CO[P@@](=O)(N[NH+]3C[C@@H]2C=C1c1ccccc1O)Cc1ccccc1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H30N2O4P/c1-2-30-25-14-19-12-21-16-31-32(29,17-18-8-4-3-5-9-18)26-27(21)15-20(19)13-23(25)22-10-6-7-11-24(22)28/h3-11,13-14,19-21,27-28H,2,12,15-17H2,1H3,(H,26,29)/t19-,20+,21+,32-/m1/s1 |
| Total Energy | -1712.451932 |
| Entropy | 2.947946D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1712.450987 |
| Standard InChI Key | InChIKey=GJXUUTBDNLQTHA-FAYVWCKCSA-N |
| Final Isomeric SMILES | CCOC1=C[C@H]2C[C@H]3CO[P@](=O)(C[C]4[CH][CH][CH][CH][CH]4)N[NH]3C[C@@H]2C=C1[C]5[CH][CH][CH][CH][C]5O |
| SMILES | CCOC1=C[C@H]2C[C@H]3CO[P@@](=O)(N[N@@H]3C[C@@H]2C=C1[C]1[CH][CH][CH][CH][C]1O)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1712.53888 |
| Thermal correction to Energy | 0.586874 |
| Thermal correction to Enthalpy | 0.587818 |
| Thermal correction to Gibbs energy | 0.499926 |
